10-[2-(2-fluorophenoxy)ethylsulfanyl]-11-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C20H21FN2O3S2 — CID 7681513

IUPAC10-[2-(2-fluorophenoxy)ethylsulfanyl]-11-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCOCCn1c(SCCOc2ccccc2F)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C20H21FN2O3S2/c1-25-10-9-23-19(24)17-13-5-4-8-16(13)28-18(17)22-20(23)27-12-11-26-15-7-3-2-6-14(15)21/h2-3,6-7H,4-5,8-12H2,1H3
InChIKeyXGHPNGOWCLQJIJ-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.90
Rot. Bonds8

About 10-[2-(2-fluorophenoxy)ethylsulfanyl]-11-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[2-(2-fluorophenoxy)ethylsulfanyl]-11-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 7681513) has the molecular formula C20H21FN2O3S2 and a molecular weight of 420.53 g/mol. Its IUPAC name is 10-[2-(2-fluorophenoxy)ethylsulfanyl]-11-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[2-(2-fluorophenoxy)ethylsulfanyl]-11-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID7681513
Molecular FormulaC20H21FN2O3S2
Molecular Weight420.53 g/mol
Exact Mass420.10
IUPAC Name10-[2-(2-fluorophenoxy)ethylsulfanyl]-11-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCOCCn1c(SCCOc2ccccc2F)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C20H21FN2O3S2/c1-25-10-9-23-19(24)17-13-5-4-8-16(13)28-18(17)22-20(23)27-12-11-26-15-7-3-2-6-14(15)21/h2-3,6-7H,4-5,8-12H2,1H3
InChIKeyXGHPNGOWCLQJIJ-UHFFFAOYSA-N
XLogP3.90
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 10-[2-(2-fluorophenoxy)ethylsulfanyl]-11-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[2-(2-fluorophenoxy)ethylsulfanyl]-11-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[2-(2-fluorophenoxy)ethylsulfanyl]-11-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 7681513) is 10-[2-(2-fluorophenoxy)ethylsulfanyl]-11-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-[2-(2-fluorophenoxy)ethylsulfanyl]-11-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[2-(2-fluorophenoxy)ethylsulfanyl]-11-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is COCCn1c(SCCOc2ccccc2F)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 10-[2-(2-fluorophenoxy)ethylsulfanyl]-11-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is XGHPNGOWCLQJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3S2/c1-25-10-9-23-19(24)17-13-5-4-8-16(13)28-18(17)22-20(23)27-12-11-26-15-7-3-2-6-14(15)21/h2-3,6-7H,4-5,8-12H2,1H3.
What are the key properties of 10-[2-(2-fluorophenoxy)ethylsulfanyl]-11-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[2-(2-fluorophenoxy)ethylsulfanyl]-11-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 420.53 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(2-fluorophenoxy)ethylsulfanyl]-11-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 7681513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).